NP-MRD: Showing NP-Card for fibraurecdyside A (NP0033405)

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Record Information

Version

2.0

Created at

2021-06-19 23:57:35 UTC

Updated at

2021-06-30 00:03:10 UTC

NP-MRD ID

NP0033405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fibraurecdyside A

Provided By

JEOL Database JEOL Logo

Description

fibraurecdyside A is found in Fibraurea tinctoria. fibraurecdyside A was first documented in 2007 (Su, C. -R., et al.). Based on a literature review very few articles have been published on Fibraurecdyside a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101573D          

102106  0  0  0  0            999 V2000
    6.5799   -7.1027    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -7.0702    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5295   -5.6014    0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4766   -4.7806    1.8869 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -4.9626    2.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -3.2352    1.6875 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4508   -2.6130    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -2.6706    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -2.9141    1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6877   -3.4752    1.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4943   -2.5288    1.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9428   -1.6602    0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7776   -2.4852   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.3406    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.2491    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.6385    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0872    3.5690   -5.3524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5505    2.7042   -6.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    5.4223   -6.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3702    6.3288   -5.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7753    6.9760   -6.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    5.5641   -4.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3608    6.5125   -4.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.8059   -2.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0452    1.5651   -1.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9116    2.3853   -2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1125   -0.7823   -0.5192 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4626   -1.4383    0.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6949   -0.5149    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -7.9641    1.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8956   -9.4153    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -7.9659    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9504   -8.0911    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5399    2.8554    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1133   -1.4860   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -0.5309   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
    6.5799   -7.1027    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -7.0702    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4508   -2.6130    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101573D          

102106  0  0  0  0            999 V2000
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 10  9  1  0  0  0  0
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 33 20  1  0  0  0  0
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 20 19  1  0  0  0  0
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 24 25  1  0  0  0  0
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 45101  1  0  0  0  0
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 13 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C([H])=C4[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]45O[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O12/c1-16(30(2,3)42)11-25(38)33(6,43)24-8-10-34(44)18-12-20(36)19-13-22(45-29-28(41)27(40)26(39)23(15-35)46-29)21(37)14-31(19,4)17(18)7-9-32(24,34)5/h12,16-17,19,21-29,35,37-44H,7-11,13-15H2,1-6H3/t16-,17+,19+,21+,22-,23-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34-/m1/s1

> <INCHI_KEY>
MQWJGLSZBHVGLN-VBSSPFTJSA-N

> <FORMULA>
C34H56O12

> <MOLECULAR_WEIGHT>
656.81

> <EXACT_MASS>
656.377177243

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.98823384313927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,11-dihydroxy-2,15-dimethyl-14-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.7960006146666665

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.97995968011567

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177371412737903

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108355332365

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
165.76070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,11-dihydroxy-2,15-dimethyl-14-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
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 45101  1  0
 46102  1  0
 13 64  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       6.580  -7.103   0.665  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.040  -7.070   0.642  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.529  -5.601   0.585  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.477  -4.781   1.887  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.665  -4.963   2.670  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.268  -3.235   1.688  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.451  -2.613   0.931  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.300  -2.671   3.013  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.900  -2.914   1.016  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.688  -3.475   1.825  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.494  -2.529   1.593  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.943  -1.660   0.419  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.778  -2.485  -0.749  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.288  -0.341   0.089  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.622   0.249   0.877  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.064   1.639   0.634  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.949   2.099   1.352  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.362   2.454  -0.454  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.237   3.658  -0.872  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.347   3.322  -1.885  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.960   3.906  -3.141  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.961   4.738  -3.730  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.972   3.889  -4.262  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.040   4.600  -4.904  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.087   3.569  -5.352  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.551   2.704  -6.355  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.515   5.422  -6.088  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.557   6.239  -6.635  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.370   6.329  -5.632  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.775   6.976  -6.775  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.301   5.564  -4.852  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.361   6.513  -4.322  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.534   1.806  -2.064  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.522   1.494  -3.049  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.232   1.081  -2.430  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.045   1.565  -1.656  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.912   2.385  -2.647  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.864   0.308  -1.171  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.385   0.513  -0.957  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.112  -0.782  -0.519  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.463  -1.438   0.722  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.695  -0.515   1.949  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.397  -7.964   1.746  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.896  -9.415   1.659  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.865  -7.966   1.651  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.769  -7.462   3.035  0.00  0.00           O+0
HETATM   47  H   UNK     0       6.950  -8.091   0.374  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.993  -6.875   1.650  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.000  -6.389  -0.052  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.757  -7.508  -0.327  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.148  -5.075  -0.151  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.522  -5.616   0.151  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.662  -5.149   2.519  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.601  -5.885   3.007  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.410  -2.989   1.305  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.404  -2.817  -0.143  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.495  -1.531   1.083  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.059  -3.113   3.447  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.909  -3.433   0.047  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.446  -4.486   1.478  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.891  -3.540   2.900  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.309  -1.946   2.501  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.412  -3.105   1.374  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.179  -2.564  -0.908  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.023  -0.207   1.774  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.540   2.855   0.030  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.586   4.442  -1.279  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.701   4.106   0.016  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.292   3.764  -1.547  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.374   5.410  -2.966  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.518   5.256  -4.165  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.976   4.059  -5.761  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.381   2.945  -4.502  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.179   1.968  -6.455  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.154   4.771  -6.893  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.121   6.873  -7.238  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.765   7.148  -5.018  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.418   6.283  -7.361  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.737   4.907  -5.524  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.144   7.123  -5.052  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.924   1.387  -1.132  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.499   2.212  -3.716  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.067   1.153  -3.515  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.407   0.010  -2.265  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.753   2.869  -2.139  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.313   1.743  -3.439  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.350   3.179  -3.143  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.785  -0.419  -1.992  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.561   1.308  -0.224  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.859   0.840  -1.890  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.113  -1.486  -1.361  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.160  -0.531  -0.331  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.197   0.454   1.846  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.330  -0.955   2.882  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.760  -0.301   2.083  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.961  -9.490   1.900  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.724  -9.841   0.665  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.384 -10.048   2.394  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.443  -6.975   1.841  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.526  -8.308   0.668  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.429  -8.623   2.413  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.386  -8.060   3.704  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3   43    1   50                                             
CONECT    3    4    2   51   52                                             
CONECT    4    6    3    5   53                                             
CONECT    5    4   54                                                       
CONECT    6    9    4    8    7                                             
CONECT    7    6   55   56   57                                             
CONECT    8    6   58                                                       
CONECT    9   10   41    6   59                                             
CONECT   10   11    9   60   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   41   14   11   13                                             
CONECT   13   12   64                                                       
CONECT   14   15   38   12                                                  
CONECT   15   16   14   65                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   16   66   19   36                                             
CONECT   19   20   18   67   68                                             
CONECT   20   21   33   19   69                                             
CONECT   21   20   22                                                       
CONECT   22   31   23   21   70                                             
CONECT   23   24   22                                                       
CONECT   24   27   23   25   71                                             
CONECT   25   26   24   72   73                                             
CONECT   26   25   74                                                       
CONECT   27   29   24   28   75                                             
CONECT   28   27   76                                                       
CONECT   29   31   27   30   77                                             
CONECT   30   29   78                                                       
CONECT   31   22   29   32   79                                             
CONECT   32   31   80                                                       
CONECT   33   34   20   35   81                                             
CONECT   34   33   82                                                       
CONECT   35   33   36   83   84                                             
CONECT   36   38   37   35   18                                             
CONECT   37   36   85   86   87                                             
CONECT   38   36   14   39   88                                             
CONECT   39   38   40   89   90                                             
CONECT   40   41   39   91   92                                             
CONECT   41   12   40   42    9                                             
CONECT   42   41   93   94   95                                             
CONECT   43    2   44   45   46                                             
CONECT   44   43   96   97   98                                             
CONECT   45   43   99  100  101                                             
CONECT   46   43  102                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   15                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  212    0
END

RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
    6.5799   -7.1027    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -7.0702    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5295   -5.6014    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -4.7806    1.8869 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -4.9626    2.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -3.2352    1.6875 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4508   -2.6130    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -2.6706    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -2.9141    1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6877   -3.4752    1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -2.5288    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.6602    0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7776   -2.4852   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.3406    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.2491    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.6385    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    2.0989    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    2.4544   -0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2373    3.6578   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    3.3218   -1.8854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9596    3.9056   -3.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    4.7384   -3.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9718    3.8886   -4.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403    4.5999   -4.9042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0872    3.5690   -5.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505    2.7042   -6.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    5.4223   -6.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5566    6.2395   -6.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    6.3288   -5.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7753    6.9760   -6.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    5.5641   -4.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3608    6.5125   -4.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.8059   -2.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5215    1.4941   -3.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    1.0812   -2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    1.5651   -1.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9116    2.3853   -2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.3083   -1.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3850    0.5132   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.7823   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -1.4383    0.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6949   -0.5149    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -7.9641    1.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8956   -9.4153    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -7.9659    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -7.4619    3.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -8.0911    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -6.8747    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004   -6.3893   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -7.5080   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -5.0746   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -5.6156    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -5.1491    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -5.8845    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -2.9894    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -2.8173   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -1.5307    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -3.1128    3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -3.4327    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -4.4863    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆O₁₂

Average Mass

656.8100 Da

Monoisotopic Mass

656.37718 Da

IUPAC Name

(1R,2R,4S,5R,7R,11S,14S,15R)-4,11-dihydroxy-2,15-dimethyl-14-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C([H])=C4[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]45O[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C34H56O12/c1-16(30(2,3)42)11-25(38)33(6,43)24-8-10-34(44)18-12-20(36)19-13-22(45-29-28(41)27(40)26(39)23(15-35)46-29)21(37)14-31(19,4)17(18)7-9-32(24,34)5/h12,16-17,19,21-29,35,37-44H,7-11,13-15H2,1-6H3/t16-,17+,19+,21+,22-,23-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34-/m1/s1

InChI Key

MQWJGLSZBHVGLN-VBSSPFTJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fibraurea tinctoria	JEOL database	Su, C. -R., et al, J. Nat. Prod. 70, 1930 (2007)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.07	ALOGPS
logP	-0.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.76 m³·mol⁻¹	ChemAxon
Polarizability	71.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23311575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44445723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Su, C. -R., et al. (2007). Su, C. -R., et al, J. Nat. Prod. 70, 1930 (2007). J. Nat. Prod..

Showing NP-Card for fibraurecdyside A (NP0033405)

MOL for NP0033405 (fibraurecdyside A)

3D MOL for NP0033405 (fibraurecdyside A)

3D SDF for NP0033405 (fibraurecdyside A)

3D-SDF for NP0033405 (fibraurecdyside A)

PDB for NP0033405 (fibraurecdyside A)

3D PDB for NP0033405 (fibraurecdyside A)

SMILES for NP0033405 (fibraurecdyside A)

INCHI for NP0033405 (fibraurecdyside A)

Structure for NP0033405 (fibraurecdyside A)

3D Structure for NP0033405 (fibraurecdyside A)